methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate

C20H40O5Si2 — CID 10905821

IUPACmethyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H40O5Si2/c1-19(2,3)26(8,9)24-15-12-14(18(22)23-7)13-16(17(15)21)25-27(10,11)20(4,5)6/h12,15-17,21H,13H2,1-11H3/t15-,16-,17-/m1/s1
InChIKeyRZSDQOPHHDFYMO-BRWVUGGUSA-N
MW416.71 g/mol
LogP4.63
Rot. Bonds5

About methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate

methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate (PubChem CID 10905821) has the molecular formula C20H40O5Si2 and a molecular weight of 416.71 g/mol. Its IUPAC name is methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
PubChem CID10905821
Molecular FormulaC20H40O5Si2
Molecular Weight416.71 g/mol
Exact Mass416.24
IUPAC Namemethyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H40O5Si2/c1-19(2,3)26(8,9)24-15-12-14(18(22)23-7)13-16(17(15)21)25-27(10,11)20(4,5)6/h12,15-17,21H,13H2,1-11H3/t15-,16-,17-/m1/s1
InChIKeyRZSDQOPHHDFYMO-BRWVUGGUSA-N
XLogP4.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.71
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate with MolForge

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Related Compounds

Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
Methyl Shikimate
CID 10773951
methyl (3R,4S,5R)-4-hydroxy-3,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
CID 14034006
methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
CID 14034010
(3R,4S,5R)-Butyl 3,4,5-Trihydroxycyclohex-1-enecarboxylate
CID 131667381
methyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 10867095
Shikimic acid ethyl ester
CID 42643350
Ethyl 3,4,5-trihydroxycyclohex-1-enecarboxylate
CID 68740500
Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 10899392
Trimethylsilyl 3,4,5-tris(trimethylsilyloxy)cyclohexene-1-carboxylate
CID 609197
(2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
CID 11400168

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate (CID 10905821) is methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate?
The InChIKey is RZSDQOPHHDFYMO-BRWVUGGUSA-N. The full InChI is InChI=1S/C20H40O5Si2/c1-19(2,3)26(8,9)24-15-12-14(18(22)23-7)13-16(17(15)21)25-27(10,11)20(4,5)6/h12,15-17,21H,13H2,1-11H3/t15-,16-,17-/m1/s1.
What are the key properties of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate?
methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate has a molecular weight of 416.71 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 10905821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).